2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

C20H23FN6O2 — CID 123187489

IUPAC2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(/c1cc(N2CCC3ON=CC3C2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C20H23FN6O2/c1-11(2)28-18-5-13(15(22)6-14(18)21)20(23)16-7-19(25-10-24-16)27-4-3-17-12(9-27)8-26-29-17/h5-8,10-12,17,23H,3-4,9,22H2,1-2H3/b23-20+
InChIKeyFUVSIVDKSNUNQJ-BSYVCWPDSA-N
MW398.44 g/mol
LogP2.61
Rot. Bonds5

About 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 123187489) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
PubChem CID123187489
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(/c1cc(N2CCC3ON=CC3C2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C20H23FN6O2/c1-11(2)28-18-5-13(15(22)6-14(18)21)20(23)16-7-19(25-10-24-16)27-4-3-17-12(9-27)8-26-29-17/h5-8,10-12,17,23H,3-4,9,22H2,1-2H3/b23-20+
InChIKeyFUVSIVDKSNUNQJ-BSYVCWPDSA-N
XLogP2.61
TPSA109.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
5-[(1E)-(methoxyimino)methyl]-6-(quinolin-6-yloxy)pyrimidin-4-amine
CID 23644667
5-[(1E)-(methoxyimino)methyl]-6-[(1-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646048
5-[(1E)-(methoxyimino)methyl]-6-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646049
6-[(4-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646051
6-[(6-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646052
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-(propoxyimino)methyl]pyrimidin-4-amine
CID 23646053
5-[(1E)-(butoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646054
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-en-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646055
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-yn-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646056
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-[(benzyloxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646058

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (CID 123187489) is 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is [H]/N=C(/c1cc(N2CCC3ON=CC3C2)ncn1)c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is FUVSIVDKSNUNQJ-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-11(2)28-18-5-13(15(22)6-14(18)21)20(23)16-7-19(25-10-24-16)27-4-3-17-12(9-27)8-26-29-17/h5-8,10-12,17,23H,3-4,9,22H2,1-2H3/b23-20+.
What are the key properties of 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 398.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 123187489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).